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2Â¥2012-07-22 09:33:07
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ÊäÈëÎļþÈçÏ£º %chk=Pb2-anion.chk %mem=800MB %nprocshared=8 # opt freq b3lyp/genecp Title Card Required -1 2 Pt -0.00000268 0.00680790 -0.24141884 Br 2.42642840 0.00848262 -0.30024388 Br -2.42643417 0.00845671 -0.30023370 Br 0 aug-cc-pVTZ **** Pt 0 S 3 1.00 1.6559563E+01 -8.8494470E-01 1.3892440E+01 1.5011228E+00 5.8536080E+00 -1.5529012E+00 S 1 1.00 1.2873200E+00 1.0000000E+00 S 1 1.00 6.0473200E-01 1.0000000E+00 S 1 1.00 1.4278300E-01 1.0000000E+00 S 1 1.00 5.0969000E-02 1.0000000E+00 S 1 1.00 1.5000000E-02 1.0000000E+00 P 2 1.00 7.9251750E+00 4.9530757E+00 7.3415380E+00 -5.8982100E+00 P 2 1.00 1.9125150E+00 3.0474250E-01 1.0715450E+00 7.1648940E-01 P 1 1.00 4.3791700E-01 1.0000000E+00 P 1 1.00 9.3621000E-02 1.0000000E+00 P 1 1.00 2.7802000E-02 1.0000000E+00 D 4 1.00 3.9395310E+00 -5.8264390E-01 3.5877770E+00 5.9225760E-01 1.2862310E+00 4.7369210E-01 5.1981400E-01 5.7652020E-01 D 1 1.00 1.7471500E-01 1.0000000E+00 D 1 1.00 5.0000000E-02 1.0000000E+00 **** Pt 0 Pt-ECP 5 60 h-ul potential 1 2 1.00000000 0.00000000 s-ul potential 2 2 14.60450000 429.64608700 2 7.21828700 73.15688400 p-ul potential 4 2 11.57716200 88.02291700 2 10.88384300 175.99819600 2 6.42440300 13.68227400 2 5.22419800 27.41465100 d-ul potential 4 2 7.69961000 43.55785200 2 7.55080800 65.36910800 2 3.96116400 7.01859600 2 3.87277700 11.39173300 f-ul potential 2 2 3.37986900 10.71022000 2 3.32625500 14.27812500 g-ul potential 2 2 5.45202000 -11.65174900 2 5.41258500 -14.37552500 |
3Â¥2012-07-22 11:01:44
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glhou: ½ð±Ò+2, ¡ïÓаïÖú 2012-11-11 20:26:13
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